Results 201 to 210 of about 637,903 (236)

Application of electrostatic and multi‐layer embedding in Hirshfeld atom refinements: a cost‐effective approach for approximating bulk effects in crystalline environments

Journal of Applied Crystallography, EarlyView.
A new efficient embedding mechanism for molecule‐in‐a‐crystal electron‐density calculations during Hirshfeld atom refinement is made available in NoSpherA2 and benchmarked.One of the main advantages of Hirshfeld atom refinement (HAR), besides improved refinement statistics and reduced uncertainties of all derived parameters, is the possibility of ...
Bruno Landeros-Rivera, Florian Kleemiss
wiley   +1 more source

Neutron diffraction from a microgravity-grown crystal reveals the active site hydrogens of the internal aldimine form of tryptophan synthase. [PDF]

Cell Rep Phys Sci
Drago VN, Devos JM, Blakeley MP, Forsyth VT, Parks JM, Kovalevsky A, Mueser TC.   +6 more
europepmc   +1 more source

Depth‐resolved X‐ray residual stress analysis on samples with cylindrically shaped surface topography

Journal of Applied Crystallography, EarlyView.
Modifications of the fundamental equation of X‐ray stress analysis are proposed that allow correction of the hoop and longitudinal stresses obtained from sin2ψ measurements on samples featuring an inhomogeneous surface topography. The formalism is verified by angle‐ and energy‐dispersive measurements performed on a ferritic steel sample with ...
Manuela Klaus, Daniel Apel, Mirko Boin, Robert Wimpory, Christoph Genzel   +4 more
wiley   +1 more source

Are crystal structures getting better? A temporal and elemental analysis of the Cambridge Structural Database

Acta Crystallographica Section C, EarlyView.
A statistical evaluation of the entries in the Cambridge Structural Database reveals trends in structural quality as described by the accessible quality indicators in the CSD with respect to the structures' publication year and the elements contained.In this article, the temporal progression of quality indicators in the Cambridge Structural Database is
Florian Meurer
wiley   +1 more source

Dataset for residual stress measurements via neutron diffraction of thermally sprayed Inconel 625 coating on 304 stainless steel. [PDF]

Data Brief
Oladijo OP, Luzin V, Bodunrin MO, Jen TC, Phiri R.   +4 more
europepmc   +1 more source

Technologies of Transition: Pottery Production and Specialization in Early Rome and Its Neighbors. Neutron Activation Analysis of Regional Assemblages and a Mineralogical‐Petrographic Study of Impasto Chiaro‐Sabbioso

Archaeometry, EarlyView.
ABSTRACT The following paper investigates ceramic production and signs of specialization in Rome and the wider region during the early first millennium bce, through an archaeometric approach using Instrumental Neutron Activation Analysis (NAA), and complementary techniques.
Mattia D'Acri, Maria Verde, Alberto De Bonis, Vincenzo Morra, Brandi L. MacDonald   +4 more
wiley   +1 more source

Appraisal of Six Natural Mica Reference Materials for In Situ Rb‐Sr Geochronology

Geostandards and Geoanalytical Research, EarlyView.
Key Points Evaluated six natural mica reference materials for in situ LA‐ICP‐MS/MS Rb‐Sr geochronology using geochemical, microstructural and isotopic characterisation. Identified robust primary reference materials: Mount Dromedary biotite (99.37 Ma) and Mica‐Fe biotite (307.75 Ma). La Posta biotite and Högsbo muscovite are suitable secondary reference
Hugo K.H. Olierook, Bruno V. Ribeiro, Janne Liebmann, Kai Rankenburg, Fred Jourdan, Ahmad Redaa, Jarred C. Lloyd, Thomas M. Belgrano, Carlos R. Corella Santa Cruz, Yujin Jegal, Julien Mercadier, Catherine Zimmermann, Jie Yu, Andreas Zametzer, Christopher L. Kirkland, Sarah E. Gilbert, Craig D. Storey, Luc S. Doucet, Isabelle Jones, Louisa Stokes, Thomas Zack, Delia Rösel, Denis Fougerouse, Jonas Kaempf, Priyanjan Datta, Hijas Hameed, Noreen J. Evans, Malcolm P. Roberts, Juraj Farkas, Stijn Glorie, Celia Mayers, R. Adam Frew, Sarah Al Odeh, Chloe E. Roche, Massimo Chiaradia, Alicia M. Cruz‐Uribe, Alan S. Collins, Andreas Karlsson, Anusha Shantha Kumara   +38 more
wiley   +1 more source

Symmetrization of Strong Hydrogen Bond under High Pressure in Bihydroxide-Ion-Containing NaCu₂(SO₄)₂·H₃O₂ Revealed by Experimental Charge Density, Single-Crystal Electron Diffraction, and Neutron Diffraction Studies. [PDF]

J Am Chem Soc
Rejnhardt P, Gajda R, Woińska M, Parafiniuk J, Giester G, Miletich R, Wu Y, Poręba T, Mezouar M, Sutuła S, Góral T, Dera P, Woźniak K.   +12 more
europepmc   +1 more source

Characterization of coesite‐bearing impact melt glass from the Hapcheon crater, Korea: Trimodal phase architecture, shock metamorphism, and implications for 40Ar/39Ar geochronology

Meteoritics &Planetary Science, EarlyView.
Abstract We present the first micrometer‐scale, phase‐resolved compositional characterization of impact melt glass from the Hapcheon crater (~1.4 km apparent diameter), the first confirmed impact structure on the Korean Peninsula, integrating EPMA‐WDS (5 μm spot), confocal Raman spectroscopy (<1 μm spot), XRD, and 40Ar/39Ar step‐heating geochronology ...
Jin‐Young Lee, Jeongmin Kim, Sei‐Sun Hong   +2 more
wiley   +1 more source